HRID667372

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID702

Ethanol

C2H6O

HCID923

Sodium ion

Na+

2 次

HCID962

Water

H2O

HCID10008

Fluorobenzene

C6H5F

HCID11776

Triphenylphosphine

C18H15P

4 次

HCID19660

Carbonate

CO3-2

HCID23938

Palladium

HCID61668

Boronic acid

H3BO2

结构：CCN(CC)C(=O)c1ccc(C(c2cccc(OC)c2)n2nc(C)c(I)c2C)cc1

HCID22285739

未命名化合物

PRODUCTS

生成物

结构：CCN(CC)C(=O)c1ccc(C(c2cccc(OC)c2)n2nc(C)c(-c3ccc(F)cc3)c2C)cc1

HCID22285746

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-3e535b7a3c7b44c99d7a1212dcd240ca
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (3/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (3/10)

反应 SMILES

[BH:31]([OH:32])[OH:33].[C:41](=[O:42])([O-:43])[O-:44].[CH2:1]([CH3:2])[N:3]([C:4]([c:5]1[cH:6][cH:7][c:8]([CH:11]([c:12]2[cH:13][c:14]([O:18][CH3:19])[cH:15][cH:16][cH:17]2)[n:20]2[n:21][c:22]([CH3:27])[c:23]([I:26])[c:24]2[CH3:25])[cH:9][cH:10]1)=[O:28])[CH2:29][CH3:30].[CH3:47][CH2:48][OH:49].[F:34][c:35]1[cH:36][cH:37][cH:38][cH:39][cH:40]1.[Na+:45].[Na+:46].[OH2:50].[Pd:51].[c:109]1([P:110]([c:111]2[cH:112][cH:113][cH:114][cH:115][cH:116]2)[c:117]2[cH:118][cH:119][cH:120][cH:121][cH:122]2)[cH:123][cH:124][cH:125][cH:126][cH:127]1.[c:52]1([P:53]([c:54]2[cH:55][cH:56][cH:57][cH:58][cH:59]2)[c:60]2[cH:61][cH:62][cH:63][cH:64][cH:65]2)[cH:66][cH:67][cH:68][cH:69][cH:70]1.[c:71]1([P:72]([c:73]2[cH:74][cH:75][cH:76][cH:77][cH:78]2)[c:79]2[cH:80][cH:81][cH:82][cH:83][cH:84]2)[cH:85][cH:86][cH:87][cH:88][cH:89]1.[c:90]1([P:91]([c:92]2[cH:93][cH:94][cH:95][cH:96][cH:97]2)[c:98]2[cH:99][cH:100][cH:101][cH:102][cH:103]2)[cH:104][cH:105][cH:106][cH:107][cH:108]1>>[CH2:1]([CH3:2])[N:3]([C:4]([c:5]1[cH:6][cH:7][c:8]([CH:11]([c:12]2[cH:13][c:14]([O:18][CH3:19])[cH:15][cH:16][cH:17]2)[n:20]2[n:21][c:22]([CH3:27])[c:23](-[c:38]3[cH:37][cH:36][c:35]([F:34])[cH:40][cH:39]3)[c:24]2[CH3:25])[cH:9][cH:10]1)=[O:28])[CH2:29][CH3:30]